[gmx-users] .coordinate(gro) file

rose rahmani rose.rhmn93 at gmail.com
Sun Nov 5 21:33:42 CET 2017


Hi

I have structure.gro file

32
.
.
.

   0ZnS    S29   29   0.000   0.191   2.029
    0ZnS    S30   30   0.000   0.574   2.029
    0ZnS   Zn31   31   0.000   0.000   2.164
    0ZnS   Zn32   32   0.000   0.383   2.164
   0.00000   0.00000   0.00000

and AA.gro

PRODRG COORDS
   12
    1PDB  O        1   0.147   2.267   0.468
    1PDB  C        2   0.182   2.373   0.415
    1PDB  OC       3   0.151   2.486   0.453
    1PDB  CA       4   0.318   2.368   0.351
    1PDB  N        5   0.390   2.383   0.475
    1PDB  H2       6   0.368   2.471   0.516
    1PDB  H3       7   0.488   2.379   0.457
    1PDB  H1       8   0.364   2.309   0.538
    1PDB  CB       9   0.343   2.234   0.282
    1PDB  CG2     10   0.255   2.218   0.157
    1PDB  OG1     11   0.480   2.228   0.243
    1PDB  HG1     12   0.499   2.141   0.197
   0.53100   0.53100   0.53100
 and i want to make one coordinate file for both of them(like
protein-ligand tutorial)

but when i copy structure.gro to the end of AA.gro to make>>>complex.gro, i
cant check it in any viewer like VMD,it seeems that complex.gro is not
correctly modified,could you please tell me what is wrong?!

Thank you


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